methyl 3-[[N,N'-dimethyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]propanoate;hydroiodide

C15H24IN3O2 — CID 111289238

IUPACmethyl 3-[[N,N'-dimethyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]propanoate;hydroiodide
SMILESC/N=C(\NCCC(=O)OC)N(C)Cc1ccc(C)cc1.I
InChIInChI=1S/C15H23N3O2.HI/c1-12-5-7-13(8-6-12)11-18(3)15(16-2)17-10-9-14(19)20-4;/h5-8H,9-11H2,1-4H3,(H,16,17);1H
InChIKeyWWAVCXCMCUPRCB-UHFFFAOYSA-N
MW405.28 g/mol
LogP2.18
Rot. Bonds5

About methyl 3-[[N,N'-dimethyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]propanoate;hydroiodide

methyl 3-[[N,N'-dimethyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]propanoate;hydroiodide (PubChem CID 111289238) has the molecular formula C15H24IN3O2 and a molecular weight of 405.28 g/mol. Its IUPAC name is methyl 3-[[N,N'-dimethyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]propanoate;hydroiodide.

Molecular Properties

Compound Namemethyl 3-[[N,N'-dimethyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]propanoate;hydroiodide
PubChem CID111289238
Molecular FormulaC15H24IN3O2
Molecular Weight405.28 g/mol
Exact Mass405.09
IUPAC Namemethyl 3-[[N,N'-dimethyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]propanoate;hydroiodide
SMILESC/N=C(\NCCC(=O)OC)N(C)Cc1ccc(C)cc1.I
InChIInChI=1S/C15H23N3O2.HI/c1-12-5-7-13(8-6-12)11-18(3)15(16-2)17-10-9-14(19)20-4;/h5-8H,9-11H2,1-4H3,(H,16,17);1H
InChIKeyWWAVCXCMCUPRCB-UHFFFAOYSA-N
XLogP2.18
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.28
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[[N-[(3,4-dichlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]propanoate;hydroiodide
CID 111306184
methyl 5-[[N-[(4-ethylphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]pentanoate;hydroiodide
CID 111283030
methyl 7-[[N-[(4-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]heptanoate;hydroiodide
CID 111271718
methyl 5-[[N-[(4-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]pentanoate
CID 111293745
1,2-dimethyl-1-[(4-methylphenyl)methyl]-3-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111289462
3-[2-[2-methoxyethyl(methyl)amino]ethyl]-1,2-dimethyl-1-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111288922
1,2-dimethyl-1-[(4-methylphenyl)methyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111289898
methyl 5-[[N,N'-dimethyl-N-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]amino]pentanoate
CID 111299071
methyl 3-[[N-[(2-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]propanoate;hydroiodide
CID 111281650
3-[2-[ethyl(methyl)amino]ethyl]-1,2-dimethyl-1-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111288870
methyl 3-[[N-[(2-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]propanoate
CID 111275951
methyl 5-[[ethylamino-[methyl-[(4-methylphenyl)methyl]amino]methylidene]amino]pentanoate;hydroiodide
CID 111288874

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[N,N'-dimethyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]propanoate;hydroiodide?
The IUPAC name of methyl 3-[[N,N'-dimethyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]propanoate;hydroiodide (CID 111289238) is methyl 3-[[N,N'-dimethyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]propanoate;hydroiodide.
What is the SMILES notation for methyl 3-[[N,N'-dimethyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]propanoate;hydroiodide?
The canonical SMILES for methyl 3-[[N,N'-dimethyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]propanoate;hydroiodide is C/N=C(\NCCC(=O)OC)N(C)Cc1ccc(C)cc1.I.
What is the InChIKey of methyl 3-[[N,N'-dimethyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]propanoate;hydroiodide?
The InChIKey is WWAVCXCMCUPRCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2.HI/c1-12-5-7-13(8-6-12)11-18(3)15(16-2)17-10-9-14(19)20-4;/h5-8H,9-11H2,1-4H3,(H,16,17);1H.
What are the key properties of methyl 3-[[N,N'-dimethyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]propanoate;hydroiodide?
methyl 3-[[N,N'-dimethyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]propanoate;hydroiodide has a molecular weight of 405.28 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[N,N'-dimethyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]propanoate;hydroiodide is sourced from PubChem (CID 111289238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).